(2S)-2-amino-N-[3-(3-oxopiperazin-1-yl)sulfonylphenyl]propanamide

C13H18N4O4S — CID 119283963

IUPAC(2S)-2-amino-N-[3-(3-oxopiperazin-1-yl)sulfonylphenyl]propanamide
SMILESC[C@H](N)C(=O)Nc1cccc(S(=O)(=O)N2CCNC(=O)C2)c1
InChIInChI=1S/C13H18N4O4S/c1-9(14)13(19)16-10-3-2-4-11(7-10)22(20,21)17-6-5-15-12(18)8-17/h2-4,7,9H,5-6,8,14H2,1H3,(H,15,18)(H,16,19)/t9-/m0/s1
InChIKeyJIGJXKBUIXJIIZ-VIFPVBQESA-N
MW326.38 g/mol
LogP-0.91
Rot. Bonds4

About (2S)-2-amino-N-[3-(3-oxopiperazin-1-yl)sulfonylphenyl]propanamide

(2S)-2-amino-N-[3-(3-oxopiperazin-1-yl)sulfonylphenyl]propanamide (PubChem CID 119283963) has the molecular formula C13H18N4O4S and a molecular weight of 326.38 g/mol. Its IUPAC name is (2S)-2-amino-N-[3-(3-oxopiperazin-1-yl)sulfonylphenyl]propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[3-(3-oxopiperazin-1-yl)sulfonylphenyl]propanamide
PubChem CID119283963
Molecular FormulaC13H18N4O4S
Molecular Weight326.38 g/mol
Exact Mass326.10
IUPAC Name(2S)-2-amino-N-[3-(3-oxopiperazin-1-yl)sulfonylphenyl]propanamide
SMILESC[C@H](N)C(=O)Nc1cccc(S(=O)(=O)N2CCNC(=O)C2)c1
InChIInChI=1S/C13H18N4O4S/c1-9(14)13(19)16-10-3-2-4-11(7-10)22(20,21)17-6-5-15-12(18)8-17/h2-4,7,9H,5-6,8,14H2,1H3,(H,15,18)(H,16,19)/t9-/m0/s1
InChIKeyJIGJXKBUIXJIIZ-VIFPVBQESA-N
XLogP-0.91
TPSA121.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 5-0.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-amino-3,3-dimethyl-N-[3-(3-oxopiperazin-1-yl)sulfonylphenyl]butanamide
CID 119713483
2-amino-N-(3-morpholin-4-ylsulfonylphenyl)propanamide
CID 119262356
2-amino-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]propanamide;dihydrochloride
CID 119864412
2-(diethylamino)-N-[3-(3-oxopiperazin-1-yl)sulfonylphenyl]-2-phenylacetamide
CID 56540459
4-[3-(1-aminoethyl)phenyl]sulfonylpiperazin-2-one
CID 43106971
2-methoxy-N-[3-methyl-1-oxo-1-[3-(3-oxopiperazin-1-yl)sulfonylanilino]butan-2-yl]benzamide
CID 55932008
7-amino-N-[3-(3-oxopiperazin-1-yl)sulfonylphenyl]heptanamide;hydrochloride
CID 119713468
2-(2-methoxyethylamino)-N-[3-(3-oxopiperazin-1-yl)sulfonylphenyl]acetamide;hydrochloride
CID 119713498
N-(3-methylbutan-2-yl)-3-(3-oxopiperazin-1-yl)sulfonylbenzamide
CID 43053331
4-[3-[1-(methylamino)ethyl]phenyl]sulfonylpiperazin-2-one
CID 43506960
2-oxo-N-[3-(3-oxopiperazin-1-yl)sulfonylphenyl]-6-phenyl-1H-pyridine-3-carboxamide
CID 55762233
N-[3-(3-oxopiperazin-1-yl)sulfonylphenyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 55664497

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[3-(3-oxopiperazin-1-yl)sulfonylphenyl]propanamide?
The IUPAC name of (2S)-2-amino-N-[3-(3-oxopiperazin-1-yl)sulfonylphenyl]propanamide (CID 119283963) is (2S)-2-amino-N-[3-(3-oxopiperazin-1-yl)sulfonylphenyl]propanamide.
What is the SMILES notation for (2S)-2-amino-N-[3-(3-oxopiperazin-1-yl)sulfonylphenyl]propanamide?
The canonical SMILES for (2S)-2-amino-N-[3-(3-oxopiperazin-1-yl)sulfonylphenyl]propanamide is C[C@H](N)C(=O)Nc1cccc(S(=O)(=O)N2CCNC(=O)C2)c1.
What is the InChIKey of (2S)-2-amino-N-[3-(3-oxopiperazin-1-yl)sulfonylphenyl]propanamide?
The InChIKey is JIGJXKBUIXJIIZ-VIFPVBQESA-N. The full InChI is InChI=1S/C13H18N4O4S/c1-9(14)13(19)16-10-3-2-4-11(7-10)22(20,21)17-6-5-15-12(18)8-17/h2-4,7,9H,5-6,8,14H2,1H3,(H,15,18)(H,16,19)/t9-/m0/s1.
What are the key properties of (2S)-2-amino-N-[3-(3-oxopiperazin-1-yl)sulfonylphenyl]propanamide?
(2S)-2-amino-N-[3-(3-oxopiperazin-1-yl)sulfonylphenyl]propanamide has a molecular weight of 326.38 g/mol, XLogP of -0.91, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[3-(3-oxopiperazin-1-yl)sulfonylphenyl]propanamide is sourced from PubChem (CID 119283963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).